52940465
  -OEChem-04262400262D

 43 45  0     0  0  0  0  0  0999 V2000
    3.7320    6.3807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -6.3807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9483   -5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -5.4672    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    5.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -5.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 23  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 41  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
52940465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgYUQAAACA/B0EQwxYLQREKJAKVSU3LCCBAtIgAoiBnObsoOJjLEtb+POSjk1BHY6Ye8FwIAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(4-chloro-1-piperidyl)sulfonyl]phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(4-chloro-1-piperidinyl)sulfonyl]phenyl]-5-nitro-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-chloranylpiperidin-1-yl)sulfonylphenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-chloropiperidino)sulfonylphenyl]-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16ClN3O6S/c17-11-7-9-19(10-8-11)27(24,25)13-3-1-12(2-4-13)18-16(21)14-5-6-15(26-14)20(22)23/h1-6,11H,7-10H2,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
XKMLYHZJKCRLOI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
413.0448341

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16ClN3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1Cl)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1Cl)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.0448341

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
24  25  8
25  26  8
26  27  8
5  24  8
5  27  8

$$$$